2,6-dimethylquinoline
fo-70c93c7efc2f461f
Identity
- Type
- Neutral molecule
- CAS
- 877-43-0
- EC
- 212-891-5
- Origin
- EF 3.1 hybrid_name_cas_v1
- Changes
- 55 across every transformer
Structure
Alternative labels
3- 6-Methylquinaldine
- p-Toluquinaldine
- Quinoline, 2,6-dimethyl-
Properties
| Property | Value |
|---|---|
| InChI2D key string chemrof:inchi2d_key_string | JJPSZKIOGBRMHK-UHFFFAOYSA-N |
| InChI2D string chemrof:inchi2d_string | InChI=1S/C11H11N/c1-8-3-6-11-10(7-8)5-4-9(2)12-11/h3-7H,1-2H3 |
| IUPAC name chemrof:IUPAC_name | 2,6-dimethylquinoline |
| Molecular formula chemrof:molecular_formula | C11H11N |
| Molecular mass chemrof:molecular_mass | 157.216 |
| Monoisotopic mass chemrof:monoisotopic_mass | 157.089149 |
| SMILES string chemrof:smiles_string | Cc1ccc2nc(C)ccc2c1 |
Known URLs
11Where else this substance is described. Collected while the pipeline resolved it — from ChEBI's cross-references, from PubChem's identifier list, and from the CAS number — so a link here is a record the merge actually read, not a search it suggests.
| Resource | URL | Recorded by |
|---|---|---|
| CAS Common Chemistry | https://commonchemistry.cas.org/detail?cas_rn=877-43-0 | enrich_references.consensus_cas_link |
| chem.echa.europa.eu | https://chem.echa.europa.eu/100.011.719 | enrich_references.pubchem_identifier_url |
| comptox.epa.gov | https://comptox.epa.gov/dashboard/DTXSID0044153 | enrich_references.pubchem_identifier_url |
| dtp.cancer.gov | https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=1782 | enrich_references.pubchem_identifier_url |
| ebi.ac.uk | https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL194502 | enrich_references.pubchem_identifier_url |
| gsrs.ncats.nih.gov | https://gsrs.ncats.nih.gov/ginas/app/beta/substances/KST0M1T4MB | enrich_references.pubchem_identifier_url |
| HMDB | https://hmdb.ca/metabolites/HMDB0302388 | enrich_references.pubchem_identifier_url |
| jglobal.jst.go.jp | http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J7.152H | enrich_references.pubchem_identifier_url |
| metabolomicsworkbench.org | https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=125729 | enrich_references.pubchem_identifier_url |
| PubChem | https://pubchem.ncbi.nlm.nih.gov/compound/13414 | enrich_references.pubchem_compound |
| Wikidata | https://www.wikidata.org/wiki/Q27282416 | enrich_references.pubchem_identifier_url |
Elementary flows
13| Flow | Context | Source | Unit | CFs |
|---|---|---|---|---|
| d88225c1-46a4-418c-9826-b1f32bbf4b5c | Environmental → Air → Aircraft cruise height | EF 3.1 | kg | 2 |
| 31294cd1-4086-4d07-b370-efe849426fbf | Environmental → Air → Ground level → Urban (>1000 people/square mile) | EF 3.1 | kg | 2 |
| cfadd0c5-9d83-4b09-80bc-6f5d0c899ff3 | Environmental → Air → Indoor | EF 3.1 | kg | 2 |
| e5ccf8df-9826-4941-b51b-3eba5a7f60ce | Environmental → Air → Long-term | EF 3.1 | kg | 0 |
| c887273a-d336-4925-9bfd-13835332c780 | Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) | EF 3.1 | kg | 2 |
| 3e65535c-b963-408f-9848-edf799913c92 | Environmental → Air → Unknown | EF 3.1 | kg | 2 |
| 38c0e4c1-ae3f-4e55-8496-dca508b579fe | Environmental → Ground → Agricultural | EF 3.1 | kg | 2 |
| e2674e76-b54f-4ec0-a95f-6aa0e94e5bd4 | Environmental → Ground → Non-agricultural | EF 3.1 | kg | 2 |
| d1993b3f-7f27-4503-9248-3a9a3d9c7ae7 | Environmental → Ground → Unknown | EF 3.1 | kg | 2 |
| 328868a8-bf0b-48ba-ab98-d38d1b153b3e | Environmental → Water → Long-term | EF 3.1 | kg | 0 |
| 6339b961-35b5-49d9-bec4-620012f7a965 | Environmental → Water → Ocean | EF 3.1 | kg | 2 |
| c8f627ba-3ace-4c94-995e-84a45d6fe064 | Environmental → Water → Surface water | EF 3.1 | kg | 2 |
| 6758abf6-9529-4dc2-bb39-10b630336fa4 | Environmental → Water → Unknown | EF 3.1 | kg | 2 |
History
Everything that changed this substance (55 changes)
Full record
Flow object JSON
{
"flow_object_id": "fo-70c93c7efc2f461f",
"prefLabel": [
{
"@value": "2,6-dimethylquinoline",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "bootstrap_labels",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"EF 3.1"
],
"prov:wasDerivedFrom": "legacy name field"
}
}
],
"altLabel": [
{
"@value": "6-Methylquinaldine",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:877-43-0",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=877-43-0"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "p-Toluquinaldine",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:877-43-0",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=877-43-0"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "Quinoline, 2,6-dimethyl-",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:877-43-0",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=877-43-0"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
}
],
"properties": {
"https://w3id.org/chemrof/molecular_formula": {
"@id": "https://w3id.org/chemrof/molecular_formula",
"@value": [
"C11H11N"
],
"attested_by": {
"C11H11N": [
"enrich_references.pubchem_semantic",
"rdkit_post_consensus"
]
},
"rdfs:label": "Molecular formula",
"provenance": [
{
"prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:13414"
],
"prov:wasDerivedFrom": "pubchem.props.Molecular Formula"
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"Cc1ccc2nc(C)ccc2c1"
]
}
]
},
"https://w3id.org/chemrof/inchi2d_key_string": {
"@id": "https://w3id.org/chemrof/inchi2d_key_string",
"@value": [
"JJPSZKIOGBRMHK-UHFFFAOYSA-N"
],
"attested_by": {
"JJPSZKIOGBRMHK-UHFFFAOYSA-N": [
"enrich_references.pubchem_semantic",
"rdkit_post_consensus"
]
},
"rdfs:label": "InChIKey",
"provenance": [
{
"prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:13414"
],
"prov:wasDerivedFrom": "pubchem.props.InChIKey"
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"Cc1ccc2nc(C)ccc2c1"
]
}
]
},
"https://w3id.org/chemrof/smiles_string": {
"@id": "https://w3id.org/chemrof/smiles_string",
"rdfs:label": "SMILES",
"@value": [
"Cc1ccc2nc(C)ccc2c1"
],
"provenance": [
{
"prov:wasGeneratedBy": "opsin_iupac",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"2,6-dimethylquinoline"
]
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"Cc1ccc2nc(C)ccc2c1"
]
}
],
"attested_by": {
"Cc1ccc2nc(C)ccc2c1": [
"opsin_iupac",
"rdkit_post_consensus"
]
}
},
"https://w3id.org/chemrof/inchi2d_string": {
"@id": "https://w3id.org/chemrof/inchi2d_string",
"rdfs:label": "InChI",
"@value": [
"InChI=1S/C11H11N/c1-8-3-6-11-10(7-8)5-4-9(2)12-11/h3-7H,1-2H3"
],
"provenance": [
{
"prov:wasGeneratedBy": "opsin_iupac",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"2,6-dimethylquinoline"
]
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"Cc1ccc2nc(C)ccc2c1"
]
}
],
"attested_by": {
"InChI=1S/C11H11N/c1-8-3-6-11-10(7-8)5-4-9(2)12-11/h3-7H,1-2H3": [
"opsin_iupac",
"rdkit_post_consensus"
]
}
},
"https://w3id.org/chemrof/IUPAC_name": {
"@id": "https://w3id.org/chemrof/IUPAC_name",
"rdfs:label": "IUPAC name",
"@value": [
"2,6-dimethylquinoline"
],
"provenance": {
"prov:wasGeneratedBy": "opsin_iupac",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"2,6-dimethylquinoline"
]
},
"attested_by": {
"2,6-dimethylquinoline": [
"opsin_iupac"
]
}
},
"https://w3id.org/chemrof/molecular_mass": {
"@id": "https://w3id.org/chemrof/molecular_mass",
"rdfs:label": "Molecular mass",
"@value": [
157.216
],
"provenance": [
{
"prov:wasGeneratedBy": "rdkit_pre_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CC1=CC2=C(C=C1)N=C(C=C2)C"
]
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"Cc1ccc2nc(C)ccc2c1"
]
}
],
"attested_by": {
"157.216": [
"rdkit_post_consensus",
"rdkit_pre_consensus"
]
},
"http://qudt.org/schema/qudt/hasUnit": "https://vocab.brightway.one/units/unit/GM-PER-MOL"
},
"https://w3id.org/chemrof/monoisotopic_mass": {
"@id": "https://w3id.org/chemrof/monoisotopic_mass",
"rdfs:label": "Monoisotopic mass",
"@value": [
157.089149
],
"provenance": [
{
"prov:wasGeneratedBy": "rdkit_pre_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CC1=CC2=C(C=C1)N=C(C=C2)C"
]
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"Cc1ccc2nc(C)ccc2c1"
]
}
],
"attested_by": {
"157.089149": [
"rdkit_post_consensus",
"rdkit_pre_consensus"
]
},
"http://qudt.org/schema/qudt/hasUnit": "https://vocab.brightway.one/units/unit/GM-PER-MOL"
}
},
"references": [
{
"@id": "http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J7.152H",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:13414;CAS:877-43-0"
],
"prov:wasDerivedFrom": "pubchem.identifiers[877-43-0]"
}
},
{
"@id": "https://chem.echa.europa.eu/100.011.719",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:13414;CAS:877-43-0"
],
"prov:wasDerivedFrom": "pubchem.identifiers[877-43-0]"
}
},
{
"@id": "https://commonchemistry.cas.org/detail?cas_rn=877-43-0",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.consensus_cas_link",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"877-43-0"
],
"prov:wasDerivedFrom": "cas_numbers"
}
},
{
"@id": "https://comptox.epa.gov/dashboard/DTXSID0044153",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:13414;CAS:877-43-0"
],
"prov:wasDerivedFrom": "pubchem.identifiers[877-43-0]"
}
},
{
"@id": "https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=1782",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:13414;CAS:877-43-0"
],
"prov:wasDerivedFrom": "pubchem.identifiers[877-43-0]"
}
},
{
"@id": "https://gsrs.ncats.nih.gov/ginas/app/beta/substances/KST0M1T4MB",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:13414;CAS:877-43-0"
],
"prov:wasDerivedFrom": "pubchem.identifiers[877-43-0]"
}
},
{
"@id": "https://hmdb.ca/metabolites/HMDB0302388",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:13414;CAS:877-43-0"
],
"prov:wasDerivedFrom": "pubchem.identifiers[877-43-0]"
}
},
{
"@id": "https://pubchem.ncbi.nlm.nih.gov/compound/13414",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_compound",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:13414;CAS:877-43-0"
],
"prov:wasDerivedFrom": "pubchem.by_cas[877-43-0]"
}
},
{
"@id": "https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL194502",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:13414;CAS:877-43-0"
],
"prov:wasDerivedFrom": "pubchem.identifiers[877-43-0]"
}
},
{
"@id": "https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=125729",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:13414;CAS:877-43-0"
],
"prov:wasDerivedFrom": "pubchem.identifiers[877-43-0]"
}
},
{
"@id": "https://www.wikidata.org/wiki/Q27282416",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:13414;CAS:877-43-0"
],
"prov:wasDerivedFrom": "pubchem.identifiers[877-43-0]"
}
}
],
"created_from": {
"resolver": "hybrid_name_cas_v1",
"seed_uuid": "31294cd1-4086-4d07-b370-efe849426fbf",
"seed_source": "EF 3.1",
"semantic_typing": {
"rule": "neutral_molecule",
"reason": "",
"types": [
"https://w3id.org/chemrof/NeutralMolecule"
],
"provenance": {
"prov:wasGeneratedBy": "semantic_typing.classify",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:wasDerivedFrom": "semantic_typing.rule.neutral_molecule"
}
}
},
"classifications": {
"http://semanticscience.org/resource/CHEMINF_000446": {
"@value": [
"877-43-0"
],
"rdfs:seeAlso": [
"https://commonchemistry.cas.org/detail?cas_rn=877-43-0"
],
"http://www.w3.org/2004/02/skos/core#exactMatch": [
{
"@id": "https://commonchemistry.cas.org/detail?cas_rn=877-43-0"
}
],
"provenance": {
"prov:wasGeneratedBy": "hybrid_name_cas_v1",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"EF 3.1"
],
"prov:wasDerivedFrom": "cas_numbers"
}
},
"http://semanticscience.org/resource/CHEMINF_000447": {
"@value": [
"212-891-5"
],
"rdfs:seeAlso": [
"https://echa.europa.eu/search-for-chemicals?query=212-891-5"
],
"provenance": {
"prov:wasGeneratedBy": "hybrid_name_cas_v1",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"EF 3.1"
],
"prov:wasDerivedFrom": "ec_numbers"
}
}
},
"origin_qualifier": null,
"parent_flow_object_id": null,
"parent_intervention_id": null,
"@type": [
"https://w3id.org/chemrof/NeutralMolecule"
]
}
Something wrong here?
- This substance is published under the wrong name
- This is not that chemical
- This record is two substances, or it is a second copy of one
You do not need to run a build or clone anything. Name the record and say what your evidence is; the measurement is done for you. How contributing works